N-{[7-(6-ethyl-2-methylquinoline-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase编号: 316593
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: n12c(nnc1CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C27H28N6O2/c1-3-19-9-10-23-21(16-19)22(15-18(2)29-23)27(35)32-12-11-24-30-31-25(33(24)14-13-32)17-28-26(34)20-7-5-4-6-8-20/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,28,34)
• InChIKey: FFFMFJQLFHSRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-ethyl-2-methylquinoline-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: N-{[7-(6-ethyl-2-methylquinoline-4-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: N-({7-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3930788
• LogD (pH = 7.4): 2.3980274
• Log P: 2.3980908
• 摩尔折射率: 135.7372 cm^3
• 极化性: 51.576187 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -7.25
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4